but-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C29H36BrN5O5S — CID 23951489

IUPACbut-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC(Br)[C@@H]1S3
InChIInChI=1S/C29H36BrN5O5S/c1-3-5-16-40-28(39)22-23-26(37)34(14-9-6-10-15-36)25(29(23)17-19(30)24(22)41-29)27(38)33(13-4-2)18-35-21-12-8-7-11-20(21)31-32-35/h3-4,7-8,11-12,19,22-25,36H,1-2,5-6,9-10,13-18H2/t19?,22-,23-,24-,25?,29?/m0/s1
InChIKeyTYZLQEOVJYKBKZ-OJUGJYHISA-N
MW646.61 g/mol
LogP3.15
Rot. Bonds14

About but-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951489) has the molecular formula C29H36BrN5O5S and a molecular weight of 646.61 g/mol. Its IUPAC name is but-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23951489
Molecular FormulaC29H36BrN5O5S
Molecular Weight646.61 g/mol
Exact Mass645.16
IUPAC Namebut-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC(Br)[C@@H]1S3
InChIInChI=1S/C29H36BrN5O5S/c1-3-5-16-40-28(39)22-23-26(37)34(14-9-6-10-15-36)25(29(23)17-19(30)24(22)41-29)27(38)33(13-4-2)18-35-21-12-8-7-11-20(21)31-32-35/h3-4,7-8,11-12,19,22-25,36H,1-2,5-6,9-10,13-18H2/t19?,22-,23-,24-,25?,29?/m0/s1
InChIKeyTYZLQEOVJYKBKZ-OJUGJYHISA-N
XLogP3.15
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.61
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

but-3-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923700
(5S,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754698
hex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23868084
hex-5-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781644
hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867744
prop-2-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979570
ethyl (5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978550
but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951621
(5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23979564
prop-2-enyl (5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781960
pent-4-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781948
but-3-enyl (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810949

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of but-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951489) is but-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for but-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for but-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC(Br)[C@@H]1S3.
What is the InChIKey of but-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is TYZLQEOVJYKBKZ-OJUGJYHISA-N. The full InChI is InChI=1S/C29H36BrN5O5S/c1-3-5-16-40-28(39)22-23-26(37)34(14-9-6-10-15-36)25(29(23)17-19(30)24(22)41-29)27(38)33(13-4-2)18-35-21-12-8-7-11-20(21)31-32-35/h3-4,7-8,11-12,19,22-25,36H,1-2,5-6,9-10,13-18H2/t19?,22-,23-,24-,25?,29?/m0/s1.
What are the key properties of but-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 646.61 g/mol, XLogP of 3.15, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23951489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).